Engineering the flexibility and elastic modulus of graphene by heterojunctions

Abstract Graphene shows both superior flexibility and excellent mechanical strength. The fabricated graphene samples usually contain various defects like grain boundaries, which can either enhance or weaken the mechanical strength of graphene. So, exploring the effects of grain boundaries on the flexibility of graphene is useful in designing graphene-based flexible devices. Employing the first-principles calculation, flexibilities of graphene heterojunctions were studied, aiming to tailor the flexibility of graphene by heterojunctions. Here, by connecting armchair (AC) and zigzag (ZZ) graphene through grain boundaries, graphene heterojunctions with tunable AC to ZZ ratio were constructed. It was found that bending moduli, as well as Young’s moduli, of graphene heterojunctions are lower than the pristine graphene and can be further tailored by the AC to ZZ ratio, making graphene heterojunctions more flexible than graphene. Particularly, changing the AC to ZZ ratio can even alter the relative flexibility of graphene heterojunctions in different directions. Therefore, graphene heterojunction provides an approach to engineer the flexibility of graphene, which is helpful in understanding the mechanical properties of two-dimensional materials and designing the flexible devices.